[10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol

C14H31N5O2 — CID 102468486

IUPAC[10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol
SMILESC=CCN1CNCCNCC(CO)(CO)CNCCNC1
InChIInChI=1S/C14H31N5O2/c1-2-7-19-12-17-5-3-15-8-14(10-20,11-21)9-16-4-6-18-13-19/h2,15-18,20-21H,1,3-13H2
InChIKeyYMCZQPCSXQBVMT-UHFFFAOYSA-N
MW301.44 g/mol
LogP-2.27
Rot. Bonds4

About [10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol

[10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol (PubChem CID 102468486) has the molecular formula C14H31N5O2 and a molecular weight of 301.44 g/mol. Its IUPAC name is [10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol.

Molecular Properties

Compound Name[10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol
PubChem CID102468486
Molecular FormulaC14H31N5O2
Molecular Weight301.44 g/mol
Exact Mass301.25
IUPAC Name[10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol
SMILESC=CCN1CNCCNCC(CO)(CO)CNCCNC1
InChIInChI=1S/C14H31N5O2/c1-2-7-19-12-17-5-3-15-8-14(10-20,11-21)9-16-4-6-18-13-19/h2,15-18,20-21H,1,3-13H2
InChIKeyYMCZQPCSXQBVMT-UHFFFAOYSA-N
XLogP-2.27
TPSA91.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.44
LogP ≤ 5-2.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,10-bis(prop-2-enyl)-1,3,5,8,10,12-hexazacyclotetradecane
CID 18186117
[13-amino-6-(hydroxymethyl)-13-methyl-1,4,8,11-tetrazacyclotetradec-6-yl]methanol
CID 102468489
[3-(hydroxymethyl)piperidin-3-yl]methanol;hydrochloride
CID 146121139
[3-[(dimethylamino)methyl]piperidin-3-yl]methanol
CID 56698894
2-oxo-2-(4-prop-2-enylpiperazin-1-yl)acetic acid
CID 2050807
2-(4-prop-2-enylpiperazin-1-yl)ethanol
CID 4739633
(1-prop-2-enylcyclopropyl)methanol
CID 534677
1-prop-2-enylpyrrolidine-3,4-diol
CID 72779960
(3-butylpyrrolidin-3-yl)methanol
CID 66059430
3-benzyl-3-prop-2-enylpiperidine
CID 123751014
2,2-dimethyl-1-pent-4-enylpiperazine
CID 65463212
3-prop-2-enylpyrrolidin-3-ol
CID 79735120

Frequently Asked Questions

What is the IUPAC name of [10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol?
The IUPAC name of [10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol (CID 102468486) is [10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol.
What is the SMILES notation for [10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol?
The canonical SMILES for [10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol is C=CCN1CNCCNCC(CO)(CO)CNCCNC1.
What is the InChIKey of [10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol?
The InChIKey is YMCZQPCSXQBVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N5O2/c1-2-7-19-12-17-5-3-15-8-14(10-20,11-21)9-16-4-6-18-13-19/h2,15-18,20-21H,1,3-13H2.
What are the key properties of [10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol?
[10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol has a molecular weight of 301.44 g/mol, XLogP of -2.27, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(hydroxymethyl)-3-prop-2-enyl-1,3,5,8,12-pentazacyclotetradec-10-yl]methanol is sourced from PubChem (CID 102468486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).